methyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]hex-5-enoate

C22H36N2O7 — CID 159429631

IUPACmethyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]hex-5-enoate
SMILESC=CCC[C@H](NC(=O)[C@H](C)CC(=O)[C@H](COCC=C)NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C22H36N2O7/c1-8-10-11-16(20(27)29-7)23-19(26)15(3)13-18(25)17(14-30-12-9-2)24-21(28)31-22(4,5)6/h8-9,15-17H,1-2,10-14H2,3-7H3,(H,23,26)(H,24,28)/t15-,16+,17+/m1/s1
InChIKeyNKMYGSFXFNYJHA-IKGGRYGDSA-N
MW440.54 g/mol
LogP2.30
Rot. Bonds14

About methyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]hex-5-enoate

methyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]hex-5-enoate (PubChem CID 159429631) has the molecular formula C22H36N2O7 and a molecular weight of 440.54 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]hex-5-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]hex-5-enoate
PubChem CID159429631
Molecular FormulaC22H36N2O7
Molecular Weight440.54 g/mol
Exact Mass440.25
IUPAC Namemethyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]hex-5-enoate
SMILESC=CCC[C@H](NC(=O)[C@H](C)CC(=O)[C@H](COCC=C)NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C22H36N2O7/c1-8-10-11-16(20(27)29-7)23-19(26)15(3)13-18(25)17(14-30-12-9-2)24-21(28)31-22(4,5)6/h8-9,15-17H,1-2,10-14H2,3-7H3,(H,23,26)(H,24,28)/t15-,16+,17+/m1/s1
InChIKeyNKMYGSFXFNYJHA-IKGGRYGDSA-N
XLogP2.30
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]hex-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-prop-2-enoxybutanoate;methyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]-4-prop-2-enoxybutanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoic acid;hydrochloride
CID 158671292
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enoxybutanoate
CID 175182678
methyl (2R)-3-but-3-enoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 124706060
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
CID 100999449
methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]hex-5-enoate
CID 90161899
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxonon-8-enoate
CID 21353677
methyl 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 59676163
tert-butyl N-[(3S,5S)-1-chloro-5-methyl-2-oxonon-8-en-3-yl]carbamate
CID 87490403
tert-butyl N-(1-chloro-5-methyl-2-oxonon-8-en-3-yl)carbamate
CID 87490399
methyl (2S)-2-[[(2S,3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]oct-7-enoate
CID 143025046
methyl (2S,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 58519403
tert-butyl N-(1-anilino-1-oxohex-5-en-2-yl)carbamate
CID 169162257

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]hex-5-enoate?
The IUPAC name of methyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]hex-5-enoate (CID 159429631) is methyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]hex-5-enoate.
What is the SMILES notation for methyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]hex-5-enoate?
The canonical SMILES for methyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]hex-5-enoate is C=CCC[C@H](NC(=O)[C@H](C)CC(=O)[C@H](COCC=C)NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]hex-5-enoate?
The InChIKey is NKMYGSFXFNYJHA-IKGGRYGDSA-N. The full InChI is InChI=1S/C22H36N2O7/c1-8-10-11-16(20(27)29-7)23-19(26)15(3)13-18(25)17(14-30-12-9-2)24-21(28)31-22(4,5)6/h8-9,15-17H,1-2,10-14H2,3-7H3,(H,23,26)(H,24,28)/t15-,16+,17+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]hex-5-enoate?
methyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]hex-5-enoate has a molecular weight of 440.54 g/mol, XLogP of 2.30, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]hex-5-enoate is sourced from PubChem (CID 159429631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).